Search results for "Kinetic scheme"

showing 5 items of 5 documents

The Master Equation

2009

Continuous-time stochastic processsymbols.namesakeStochastic differential equationQuantum stochastic calculusStochastic processMaster equationKinetic schemesymbolsStatistical physicsChapman–Kolmogorov equationMathematics
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QM/MM calculations of kinetic isotope effects in the chorismate mutase active site.

2003

Kinetic isotope effects have been computed for the Claisen rearrangement of chorismate to prephenate in aqueous solution and in the active site of chorismate mutase from B. subtilus. These included primary 13C and 18O and secondary 3H effects for substitutions at the bond-making and bond-breaking positions. The initial structures of the putative stationary points on the potential energy surface, required for the calculations of isotope effects using the CAMVIB/CAMISO programs, have been selected from hybrid QM/MM molecular dynamical simulations using the DYNAMO program. Refinement of the reactant complex and transition-state structures has been carried out by means of AM1/CHARMM24/TIP3P cal…

Models MolecularProtein ConformationKinetic schemeBiochemistryCatalysisQM/MMIsotopesComputational chemistryKinetic isotope effectComputer SimulationPhysical and Theoretical ChemistryAqueous solutionBinding SitesbiologyChemistryOrganic ChemistryActive siteClaisen rearrangementSolutionsKineticsPotential energy surfacebiology.proteinChorismate mutaseQuantum TheoryThermodynamicsGasesSoftwareBacillus subtilisChorismate MutaseOrganicbiomolecular chemistry
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MODELING OF A TiO2-COATED QUARTZ -WOOL PACKED-BED PHOTOCATALYTIC REACTOR

2010

A fixed-bed, photocatalytic laboratory reactor aimed to degrade pollutants from water streams was designed and built. Quartz wool coated with a thin film of TiO2 was employed as the reactor filling. The photocatalyst was placed in the reactor forming a loose packing to guarantee the intimate contact among reactants, photons, and the photocatalytic surface. This reactor was employed to study the photocatalytic decomposition of a model pollutant (formic acid). A reactor–radiation–reaction model was developed, which was comprised of the reactor mass balance, radiation model, and kinetic model for the degradation of formic acid. The local superficial rate of photon absorption, which was necessa…

Packed bedSettore ING-IND/26 - Teoria Dello Sviluppo Dei Processi ChimiciChemistryIngeniería de Procesos QuímicosProcess Chemistry and TechnologyQuartz woolSettore ING-IND/25 - Impianti Chimicipacked-bed reactor quartz wool photocatalysis TiO2 kinetics formic acid.Kinetic schemeMineralogyINGENIERÍAS Y TECNOLOGÍASKinetic energyCatalysisIngeniería QuímicaChemical engineeringMass transferPacked-bed reactorPhotocatalysisTiO2FiberPhysics::Chemical PhysicsPhotocatalysisPlug flow reactor modelAbsorption (electromagnetic radiation)General Environmental Science
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Statistics of reversible bond dynamics observed in force-clamp spectroscopy

2010

We present a detailed analysis of two-state trajectories obtained from force-clamp spectroscopy (FCS) of reversibly bonded systems. FCS offers the unique possibility to vary the equilibrium constant in two-state kinetics, for instance the unfolding and refolding of biomolecules, over many orders of magnitude due to the force dependency of the respective rates. We discuss two different kinds of counting statistics, the event-counting usually employed in the statistical analysis of two-state kinetics and additionally the so-called cycle-counting. While in the former case all transitions are counted, cycle-counting means that we focus on one type of transitions. This might be advantageous in p…

Physics010304 chemical physicsSpectrum AnalysisKinetic schemeComplex systemFOS: Physical sciencesModels TheoreticalCondensed Matter - Soft Condensed Matter01 natural sciences3. Good healthKineticsOrders of magnitude (time)Temporal resolution0103 physical sciencesStatisticsThermodynamicsSoft Condensed Matter (cond-mat.soft)010306 general physicsCycle countSpectroscopyEvent (particle physics)Equilibrium constantPhysical Review E
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A Second Order Accurate Kinetic Relaxation Scheme for Inviscid Compressible Flows

2013

In this paper we present a kinetic relaxation scheme for the Euler equations of gas dynamics in one space dimension. The method is easily applicable to solve any complex system of conservation laws. The numerical scheme is based on a relaxation approximation for conservation laws viewed as a discrete velocity model of the Boltzmann equation of kinetic theory. The discrete kinetic equation is solved by a splitting method consisting of a convection phase and a collision phase. The convection phase involves only the solution of linear transport equations and the collision phase instantaneously relaxes the distribution function to an equilibrium distribution. We prove that the first order accur…

Physicssymbols.namesakeConservation lawDistribution functionInviscid flowEntropy (statistical thermodynamics)Mathematical analysissymbolsKinetic schemeRelaxation (approximation)Boltzmann equationEuler equations
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